N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline

C14H11BrClF2NO — CID 83235363

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C14H11BrClF2NO/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2
InChIKeyZUJSLDBSWYOAHN-UHFFFAOYSA-N
MW362.60 g/mol
LogP5.32
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline

N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline (PubChem CID 83235363) has the molecular formula C14H11BrClF2NO and a molecular weight of 362.60 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
PubChem CID83235363
Molecular FormulaC14H11BrClF2NO
Molecular Weight362.60 g/mol
Exact Mass360.97
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C14H11BrClF2NO/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2
InChIKeyZUJSLDBSWYOAHN-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 83232626
2-bromo-4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]aniline
CID 81264495
3-[[4-(difluoromethoxy)anilino]methyl]phenol
CID 28623903
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
4-(difluoromethoxy)-N-(1H-indol-6-ylmethyl)aniline
CID 102909269
[4-chloro-3-[[4-(difluoromethoxy)phenyl]methylamino]phenyl]methanol
CID 111466189
2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 80524115
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
N-[(3-bromo-4-chlorophenyl)methyl]quinoxalin-6-amine
CID 83230495
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
N-[(3-chloro-4-fluorophenyl)methyl]-3-(difluoromethoxy)aniline
CID 81145113

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline (CID 83235363) is N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCc2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The InChIKey is ZUJSLDBSWYOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2NO/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline has a molecular weight of 362.60 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 83235363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).